4-[[2-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-5-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-[[1-amino-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid

C75H121N13O25S3 — CID 122633095

About 4-[[2-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-5-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-[[1-amino-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid

4-[[2-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-5-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-[[1-amino-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 122633095) has the molecular formula C75H121N13O25S3 and a molecular weight of 1701.06 g/mol. Its IUPAC name is 4-[[2-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-5-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-[[1-amino-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-5-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-[[1-amino-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 122633095
• Molecular Formula: C75H121N13O25S3
• Molecular Weight: 1701.06 g/mol
• Exact Mass: 1699.78
• IUPAC Name: 4-[[2-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-5-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-[[1-amino-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSCCC(=O)NC(CCC(=O)NCC[C@@H](O)C[C@H](O)CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)NCC[C@@H](O)C[C@H](O)CO)C(N)=O)cs1)C(C)C
• InChI: InChI=1S/C75H121N13O25S3/c1-9-13-65(102)112-42-88(74(109)66(44(5)10-2)84-72(108)58-14-11-12-30-87(58)8)59(43(3)4)38-60(113-46(7)91)73-83-57(41-114-73)71(107)79-48(35-47-15-17-49(92)18-16-47)34-45(6)68(104)85-86-75(110)111-31-33-116-115-32-27-63(99)80-55(20-23-62(98)78-29-26-51(94)37-53(96)40-90)69(105)82-56(21-24-64(100)101)70(106)81-54(67(76)103)19-22-61(97)77-28-25-50(93)36-52(95)39-89/h15-18,41,43-45,48,50-56,58-60,66,89-90,92-96H,9-14,19-40,42H2,1-8H3,(H2,76,103)(H,77,97)(H,78,98)(H,79,107)(H,80,99)(H,81,106)(H,82,105)(H,84,108)(H,85,104)(H,86,110)(H,100,101)/t44?,45-,48+,50+,51+,52-,53-,54?,55?,56?,58+,59+,60+,66-/m0/s1
• InChIKey: RRARAOJNRVRCEO-PFBWTSHWSA-N
• XLogP: 0.49
• TPSA: 582.17 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 29
• Rotatable Bonds: 56
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1701.06
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-5-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-[[1-amino-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-5-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-[[1-amino-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid (CID 122633095) is 4-[[2-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-5-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-[[1-amino-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-5-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-[[1-amino-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-5-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-[[1-amino-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid is CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSCCC(=O)NC(CCC(=O)NCC[C@@H](O)C[C@H](O)CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)NCC[C@@H](O)C[C@H](O)CO)C(N)=O)cs1)C(C)C.

What is the InChIKey of 4-[[2-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-5-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-[[1-amino-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is RRARAOJNRVRCEO-PFBWTSHWSA-N. The full InChI is InChI=1S/C75H121N13O25S3/c1-9-13-65(102)112-42-88(74(109)66(44(5)10-2)84-72(108)58-14-11-12-30-87(58)8)59(43(3)4)38-60(113-46(7)91)73-83-57(41-114-73)71(107)79-48(35-47-15-17-49(92)18-16-47)34-45(6)68(104)85-86-75(110)111-31-33-116-115-32-27-63(99)80-55(20-23-62(98)78-29-26-51(94)37-53(96)40-90)69(105)82-56(21-24-64(100)101)70(106)81-54(67(76)103)19-22-61(97)77-28-25-50(93)36-52(95)39-89/h15-18,41,43-45,48,50-56,58-60,66,89-90,92-96H,9-14,19-40,42H2,1-8H3,(H2,76,103)(H,77,97)(H,78,98)(H,79,107)(H,80,99)(H,81,106)(H,82,105)(H,84,108)(H,85,104)(H,86,110)(H,100,101)/t44?,45-,48+,50+,51+,52-,53-,54?,55?,56?,58+,59+,60+,66-/m0/s1.

What are the key properties of 4-[[2-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-5-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-[[1-amino-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid?

4-[[2-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-5-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-[[1-amino-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1701.06 g/mol, XLogP of 0.49, 56 rotatable bonds, 18 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-5-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-[[1-amino-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 122633095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).